data_4YV
# 
_chem_comp.id                                    4YV 
_chem_comp.name                                  "1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-imidazo[4,5-c]pyridin-6-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H27 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-06-26 
_chem_comp.pdbx_modified_date                    2015-10-23 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        393.485 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4YV 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5C8K 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
4YV C4  C1  C 0 1 N N N -51.542 -2.357 -28.072 5.890  -0.561 -0.923 C4  4YV 1  
4YV C5  C2  C 0 1 N N N -52.837 -1.618 -27.715 5.117  0.702  -0.536 C5  4YV 2  
4YV C11 C3  C 0 1 Y N N -56.155 0.428  -26.529 2.883  3.813  0.112  C11 4YV 3  
4YV C7  C4  C 0 1 N N N -52.000 -1.311 -25.307 3.465  -0.606 0.660  C7  4YV 4  
4YV C8  C5  C 0 1 N N N -50.672 -1.957 -25.708 4.189  -1.908 0.309  C8  4YV 5  
4YV C9  C6  C 0 1 Y N N -54.130 -0.580 -25.965 2.944  1.527  -0.181 C9  4YV 6  
4YV C12 C7  C 0 1 Y N N -56.064 1.249  -25.421 1.511  3.751  0.258  C12 4YV 7  
4YV C13 C8  C 0 1 Y N N -54.945 1.122  -24.588 0.887  2.505  0.177  C13 4YV 8  
4YV C3  C9  C 0 1 N N N -50.398 -1.774 -27.215 5.686  -1.628 0.156  C3  4YV 9  
4YV C1  C10 C 0 1 N N N -48.666 -3.560 -27.350 6.824  -3.612 0.874  C1  4YV 10 
4YV O2  O1  O 0 1 N N N -49.071 -2.198 -27.594 6.359  -2.829 -0.228 O2  4YV 11 
4YV N6  N1  N 0 1 N N N -53.133 -1.519 -26.251 3.690  0.382  -0.402 N6  4YV 12 
4YV N10 N2  N 0 1 Y N N -55.198 -0.459 -26.763 3.562  2.696  -0.104 N10 4YV 13 
4YV N14 N3  N 0 1 Y N N -54.011 0.214  -24.893 1.632  1.424  -0.036 N14 4YV 14 
4YV N15 N4  N 0 1 N N N -54.868 1.950  -23.471 -0.488 2.395  0.318  N15 4YV 15 
4YV C16 C11 C 0 1 Y N N -54.205 1.688  -22.269 -1.112 1.163  0.127  C16 4YV 16 
4YV C17 C12 C 0 1 Y N N -53.206 0.713  -22.166 -2.496 1.087  0.162  C17 4YV 17 
4YV C18 C13 C 0 1 Y N N -52.573 0.514  -20.941 -3.103 -0.146 -0.030 C18 4YV 18 
4YV C19 C14 C 0 1 Y N N -52.944 1.346  -19.853 -2.287 -1.274 -0.254 C19 4YV 19 
4YV C20 C15 C 0 1 Y N N -53.941 2.318  -20.045 -0.903 -1.108 -0.275 C20 4YV 20 
4YV N21 N5  N 0 1 Y N N -54.533 2.451  -21.222 -0.372 0.083  -0.092 N21 4YV 21 
4YV N22 N6  N 0 1 Y N N -52.179 0.968  -18.794 -3.118 -2.336 -0.408 N22 4YV 22 
4YV C23 C16 C 0 1 Y N N -51.390 -0.003 -19.152 -4.354 -1.943 -0.296 C23 4YV 23 
4YV N24 N7  N 0 1 Y N N -51.588 -0.331 -20.467 -4.400 -0.601 -0.062 N24 4YV 24 
4YV C25 C17 C 0 1 N N N -50.864 -1.350 -21.253 -5.608 0.207  0.121  C25 4YV 25 
4YV C26 C18 C 0 1 N N N -49.855 -0.672 -22.206 -6.530 0.065  -1.107 C26 4YV 26 
4YV C27 C19 C 0 1 N N N -48.617 -0.441 -21.311 -7.536 -1.041 -0.702 C27 4YV 27 
4YV C28 C20 C 0 1 N N N -48.542 -1.771 -20.515 -7.786 -0.743 0.798  C28 4YV 28 
4YV C29 C21 C 0 1 N N N -49.998 -2.285 -20.389 -6.407 -0.307 1.332  C29 4YV 29 
4YV H1  H1  H 0 1 N N N -51.656 -3.430 -27.860 5.522  -0.934 -1.879 H1  4YV 30 
4YV H2  H2  H 0 1 N N N -51.316 -2.216 -29.139 6.951  -0.326 -1.007 H2  4YV 31 
4YV H3  H3  H 0 1 N N N -52.768 -0.597 -28.118 5.495  1.083  0.413  H3  4YV 32 
4YV H4  H4  H 0 1 N N N -53.674 -2.146 -28.196 5.249  1.459  -1.309 H4  4YV 33 
4YV H5  H5  H 0 1 N N N -56.999 0.508  -27.199 3.396  4.761  0.169  H5  4YV 34 
4YV H6  H6  H 0 1 N N N -51.834 -0.228 -25.213 2.397  -0.799 0.756  H6  4YV 35 
4YV H7  H7  H 0 1 N N N -52.294 -1.723 -24.330 3.851  -0.219 1.604  H7  4YV 36 
4YV H8  H8  H 0 1 N N N -50.712 -3.032 -25.478 4.034  -2.636 1.106  H8  4YV 37 
4YV H9  H9  H 0 1 N N N -49.858 -1.489 -25.135 3.794  -2.303 -0.627 H9  4YV 38 
4YV H10 H10 H 0 1 N N N -56.837 1.971  -25.203 0.933  4.648  0.430  H10 4YV 39 
4YV H11 H11 H 0 1 N N N -50.435 -0.688 -27.385 6.089  -1.271 1.103  H11 4YV 40 
4YV H12 H12 H 0 1 N N N -47.633 -3.704 -27.699 7.526  -3.025 1.466  H12 4YV 41 
4YV H13 H13 H 0 1 N N N -48.721 -3.771 -26.272 5.978  -3.903 1.496  H13 4YV 42 
4YV H14 H14 H 0 1 N N N -49.335 -4.244 -27.892 7.323  -4.506 0.499  H14 4YV 43 
4YV H15 H15 H 0 1 N N N -55.339 2.830  -23.536 -1.015 3.175  0.550  H15 4YV 44 
4YV H16 H16 H 0 1 N N N -52.929 0.122  -23.026 -3.091 1.972  0.337  H16 4YV 45 
4YV H17 H17 H 0 1 N N N -54.227 2.962  -19.226 -0.263 -1.961 -0.445 H17 4YV 46 
4YV H18 H18 H 0 1 N N N -50.676 -0.485 -18.501 -5.217 -2.587 -0.377 H18 4YV 47 
4YV H19 H19 H 0 1 N N N -51.573 -1.950 -21.842 -5.339 1.253  0.268  H19 4YV 48 
4YV H20 H20 H 0 1 N N N -50.251 0.282  -22.584 -7.052 1.002  -1.302 H20 4YV 49 
4YV H21 H21 H 0 1 N N N -49.611 -1.330 -23.053 -5.957 -0.243 -1.981 H21 4YV 50 
4YV H22 H22 H 0 1 N N N -47.711 -0.285 -21.915 -8.460 -0.952 -1.273 H22 4YV 51 
4YV H23 H23 H 0 1 N N N -48.763 0.419  -20.640 -7.095 -2.030 -0.830 H23 4YV 52 
4YV H24 H24 H 0 1 N N N -47.925 -2.504 -21.055 -8.511 0.063  0.910  H24 4YV 53 
4YV H25 H25 H 0 1 N N N -48.113 -1.594 -19.518 -8.129 -1.640 1.313  H25 4YV 54 
4YV H26 H26 H 0 1 N N N -50.326 -2.246 -19.340 -5.895 -1.157 1.783  H26 4YV 55 
4YV H27 H27 H 0 1 N N N -50.070 -3.319 -20.757 -6.525 0.490  2.066  H27 4YV 56 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
4YV C4  C5  SING N N 1  
4YV C4  C3  SING N N 2  
4YV C5  N6  SING N N 3  
4YV O2  C1  SING N N 4  
4YV O2  C3  SING N N 5  
4YV C3  C8  SING N N 6  
4YV N10 C11 DOUB Y N 7  
4YV N10 C9  SING Y N 8  
4YV C11 C12 SING Y N 9  
4YV N6  C9  SING N N 10 
4YV N6  C7  SING N N 11 
4YV C9  N14 DOUB Y N 12 
4YV C8  C7  SING N N 13 
4YV C12 C13 DOUB Y N 14 
4YV N14 C13 SING Y N 15 
4YV C13 N15 SING N N 16 
4YV N15 C16 SING N N 17 
4YV C16 C17 DOUB Y N 18 
4YV C16 N21 SING Y N 19 
4YV C26 C27 SING N N 20 
4YV C26 C25 SING N N 21 
4YV C17 C18 SING Y N 22 
4YV C27 C28 SING N N 23 
4YV C25 N24 SING N N 24 
4YV C25 C29 SING N N 25 
4YV N21 C20 DOUB Y N 26 
4YV C18 N24 SING Y N 27 
4YV C18 C19 DOUB Y N 28 
4YV C28 C29 SING N N 29 
4YV N24 C23 SING Y N 30 
4YV C20 C19 SING Y N 31 
4YV C19 N22 SING Y N 32 
4YV C23 N22 DOUB Y N 33 
4YV C4  H1  SING N N 34 
4YV C4  H2  SING N N 35 
4YV C5  H3  SING N N 36 
4YV C5  H4  SING N N 37 
4YV C11 H5  SING N N 38 
4YV C7  H6  SING N N 39 
4YV C7  H7  SING N N 40 
4YV C8  H8  SING N N 41 
4YV C8  H9  SING N N 42 
4YV C12 H10 SING N N 43 
4YV C3  H11 SING N N 44 
4YV C1  H12 SING N N 45 
4YV C1  H13 SING N N 46 
4YV C1  H14 SING N N 47 
4YV N15 H15 SING N N 48 
4YV C17 H16 SING N N 49 
4YV C20 H17 SING N N 50 
4YV C23 H18 SING N N 51 
4YV C25 H19 SING N N 52 
4YV C26 H20 SING N N 53 
4YV C26 H21 SING N N 54 
4YV C27 H22 SING N N 55 
4YV C27 H23 SING N N 56 
4YV C28 H24 SING N N 57 
4YV C28 H25 SING N N 58 
4YV C29 H26 SING N N 59 
4YV C29 H27 SING N N 60 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
4YV SMILES           ACDLabs              12.01 "C1CN(CCC1OC)c2nc(ccn2)Nc4cc3n(cnc3cn4)C5CCCC5"                                                                                                                    
4YV InChI            InChI                1.03  "InChI=1S/C21H27N7O/c1-29-16-7-10-27(11-8-16)21-22-9-6-19(26-21)25-20-12-18-17(13-23-20)24-14-28(18)15-4-2-3-5-15/h6,9,12-16H,2-5,7-8,10-11H2,1H3,(H,22,23,25,26)" 
4YV InChIKey         InChI                1.03  HVRZVMCNHMWTOQ-UHFFFAOYSA-N                                                                                                                                        
4YV SMILES_CANONICAL CACTVS               3.385 "COC1CCN(CC1)c2nccc(Nc3cc4n(cnc4cn3)C5CCCC5)n2"                                                                                                                    
4YV SMILES           CACTVS               3.385 "COC1CCN(CC1)c2nccc(Nc3cc4n(cnc4cn3)C5CCCC5)n2"                                                                                                                    
4YV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COC1CCN(CC1)c2nccc(n2)Nc3cc4c(cn3)ncn4C5CCCC5"                                                                                                                    
4YV SMILES           "OpenEye OEToolkits" 1.9.2 "COC1CCN(CC1)c2nccc(n2)Nc3cc4c(cn3)ncn4C5CCCC5"                                                                                                                    
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
4YV "SYSTEMATIC NAME" ACDLabs              12.01 "1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-imidazo[4,5-c]pyridin-6-amine" 
4YV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]imidazo[4,5-c]pyridin-6-amine"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
4YV "Create component" 2015-06-26 RCSB 
4YV "Initial release"  2015-10-28 RCSB 
# 
